Results 61 to 70 of about 4,190,416 (396)

A Study of Archiving Strategies in Multi-Objective PSO for Molecular Docking [PDF]

, 2016
Molecular docking is a complex optimization problem aimed at predicting the position of a ligand molecule in the active site of a receptor with the lowest binding energy. This problem can be formulated as a bi-objective optimization problem by minimizing
A Sandoval-Perez, AP Norgan, CA Coello, DJ Sheskin, E López-Camacho, E López-Camacho, E Zitzler, E Zitzler, GM Morris, J Gu, JJ Durillo, K Deb, MJ García-Godoy, MR Sierra, Q Zhang, S Janson   +15 more
core   +1 more source

Molecular Docking and Molecular Dynamics Simulations Discover Curcumin Analogue as a Plausible Dual Inhibitor for SARS-CoV-2

International Journal of Molecular Sciences, 2022
Recently, the world has been witnessing a global pandemic with no effective therapeutics yet, while cancer continues to be a major disease claiming many lives.
Shailima Rampogu, Gihwan Lee, Jun Sung Park, Keun Woo Lee, Myeong-Ok Kim   +4 more
semanticscholar   +1 more source

De Novo Class of Momordicoside with Potent and Selective Tumor Cell Growth Inhibitory Activity as Pyruvate Kinase Muscle Isozyme 2 and Anti-apoptotic Myeloid Leukemia 1 Inhibitors

Journal of Molecular Docking, 2022
The difficulty in treating cancer resides in targeting abnormal proliferation while protecting normal proliferation, necessitating a thorough comprehension of the normal and malignant mechanisms that promote cell growth and proliferation.
Tope Abraham Ibisanmi, ‪Jamiu Olaseni Aribisala, Peace Ifeoma Odjegba, Damilola Ademuyi, Ayomide Akinmusere, Faith I Ajayi   +5 more
doaj   +1 more source

Sampling of conformational ensemble for virtual screening using molecular dynamics simulations and normal mode analysis [PDF]

, 2015
Aim: Molecular dynamics simulations and normal mode analysis are well-established approaches to generate receptor conformational ensembles (RCEs) for ligand docking and virtual screening.
David Perahia, Divij Goyal, Gautier Moroy, Karen Druart, Maria A Miteva, Miteva MA, Olivier Sperandio, Saurabh Khemka, Shakti Rielland, Trott O, Xu X   +10 more
core   +4 more sources

On the Integration of Pharmacophore Model and Molecular Docking Method

Journal of Algorithms & Computational Technology, 2011
Structure-based molecular docking has been recognized as the most effective virtual screening technology. Two aspects decide the accuracy of virtual screening result: one is the simulation degree to the interaction of ligands and acceptors, the other is ...
G. Dong, X.J. Deng, J.H. Xiao
doaj   +1 more source

Docking and Dynamics Study of Phytochemicals as Potent Inhibitors against SARS-CoV-2 Main Protease

Journal of Molecular Docking, 2022
Coronavirus Infectious Disease-19 (COVID-19) caused by coronavirus 2 is a global health hazard. The lack of medications against the disease is a major concern of the research community today. Severe Acute Respiratory Syndrome Coronavirus 2 Main Protease (
Palla Ramprasad, Arunkumar Babu, Suveena Sukumaran   +2 more
doaj   +1 more source

Dynamic and multi-pharmacophore modeling for designing polo-box domain inhibitors. [PDF]

, 2014
The polo-like kinase 1 (Plk1) is a critical regulator of cell division that is overexpressed in many types of tumors. Thus, a strategy in the treatment of cancer has been to target the kinase activity (ATPase domain) or substrate-binding domain (Polo-box
Lee, Keun Woo, Sakkiah, Sugunadevi, Senese, Silvia, Torres, Jorge Z, Yang, Qianfan   +4 more
core   +12 more sources

In Silico Approach: Effect of the Oxidation Iron State (Heme-Group) in Steroidogenesis Pathways

Journal of Molecular Docking, 2022
One of the main design features of enzyme regulators for the CYPs is the presence of a heme-group and different oxidation states in iron atoms. The selective inhibition of a CYP-enzyme can help to reduce the formation of steroidal molecules that causes ...
David Mora-Martinez, Jorge Organista-Nava, Jesús Sandoval-Ramirez, Berenice Illades-Aguiar, Alan Carrasco-Carballo   +4 more
doaj   +1 more source

Docking Peptides into HIV/FIV Protease with Deep Learning and Focused Peptide Docking Methods [PDF]

arXiv, 2023
Molecular docking is a structure-based computational drug design technique for predicting the interaction between a small molecule (ligand) and a macromolecule (receptor). Over the past three decades various docking software programs have been developed, mostly for drug-like molecules.
arxiv  

Docking Challenge: Protein Sampling and Molecular Docking Performance [PDF]

Journal of Chemical Information and Modeling, 2013
Computational tools are essential in the drug design process, especially in order to take advantage of the increasing numbers of solved X-ray and NMR protein-ligand structures. Nowadays, molecular docking methods are routinely used for prediction of protein-ligand interactions and to aid in selecting potent molecules as a part of virtual screening of ...
Khaled M. Elokely, Robert J. Doerksen
openaire   +2 more sources